Information card for entry 4070925

Structure parameters

• Formula: C27 H34 Cl F6 Ir N2 P2
• Calculated formula: C27 H34 Cl F6 Ir N2 P2
• SMILES: [IrH]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)(c1cn(C(C)C)c[n+]1C[P]4(c1ccccc1)c1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Iridium Abnormal N-Heterocyclic Carbene Hydrides via Highly Selective C−H Activation
• Authors of publication: Song, Guoyong; Wang, Xinjiao; Li, Yongxin; Li, Xingwei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1187
• a: 12.837 ± 0.0005 Å
• b: 18.8931 ± 0.0008 Å
• c: 23.392 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5673.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No